6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 741011
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(ncn(c1=O)CC(c1c(ccs1)C)N(C)C)cn(n2)C
• Canonical SMILES: CN(C(c1sccc1C)Cn1cnc2c(c1=O)nn(c2)C)C
• InChI: InChI=1S/C15H19N5OS/c1-10-5-6-22-14(10)12(18(2)3)8-20-9-16-11-7-19(4)17-13(11)15(20)21/h5-7,9,12H,8H2,1-4H3
• InChIKey: NYVOKCVWTJABRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78530836
• LogD (pH = 7.4): 0.98145336
• Log P: 1.9913157
• 摩尔折射率: 100.5605 cm^3
• 极化性: 32.492027 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.14
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4